Designing new molecules using AI/deep learning-based computational analysis for ultra-fast bone repair

• Project/Area Number: 25K13073
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Review Section: Basic Section 57040:Regenerative dentistry and dental engineering-related
• Research Institution: Waseda University
• Principal Investigator: 国吉 ニルソン 早稲田大学, 理工学術院, 教授 (30254577)
• Co-Investigator(Kenkyū-buntansha): ハラ エミリオ・サトシ 岡山大学, 医歯薬学域, 研究准教授 (40779443)
• Project Period (FY): 2025-04-01 – 2028-03-31
• Project Status: Granted (Fiscal Year 2025)
• Budget Amount: ¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000); Fiscal Year 2027: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000); Fiscal Year 2026: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000); Fiscal Year 2025: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
• Keywords: リン脂質分子の石灰化 / 量子化学 / 反応動力学 / 反応機構

Outline of Research at the Start

This research aims to elucidate in detail the process of phospholipid mineralization, for allowing the design of new molecules with enhanced mineralization capacity. Chemical reactions that occur when different phospholipids are incubated in an aqueous solution containing calcium ions must be analyzed. However, there are numerous possible reactions and analysis is challenging. AI/deep learning-based methods will be employed to examine the possible reaction pathways and identify the most favorable ones. New molecules will then be designed, synthesized, and tested in vitro and in vivo.